Identification of novel potential β-N-acetyl-D-hexosaminidase inhibitors by virtual screening, molecular dynamics simulation and MM-PBSA calculations

International Journal of Molecular Sciences

Volumn 13, Issue 4, 2012, Pages 4545-4563

  Liu, Jianling ^a   Liu, Mengmeng ^a,b   Yao, Yao ^b   Wang, Jinan ^b   Li, Yan ^c   Li, Guohui ^d   Wang, Yonghua ^b  

^a NORTHWEST UNIVERSITY   (China)

^b NORTHWEST A F UNIVERSITY   (China)

^c DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^d DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

N acetyl D hexosaminidase; Inhibitor; MM PBSA; Molecular dynamics; Ofhex1; Virtual screening

Indexed keywords

ASPARTIC ACID; BETA N ACETYLHEXOSAMINIDASE INHIBITOR; COMPOUND ZINC 00702745; COMPOUND ZINC 00997513; COMPOUND ZINC 02083456; COMPOUND ZINC 02087859; COMPOUND ZINC 02107266; COMPOUND ZINC 02728968; COMPOUND ZINC 02931894; COMPOUND ZINC 08424627; COMPOUND ZINC 08430170; COMPOUND ZINC 08430957; COMPOUND ZINC 08431487; COMPOUND ZINC 08431492; COMPOUND ZINC 08431844; COMPOUND ZINC 08433358; COMPOUND ZINC 08440020; COMPOUND ZINC 08440404; COMPOUND ZINC 08440589; COMPOUND ZINC 08440649; COMPOUND ZINC 08440888; COMPOUND ZINC 08440901; COMPOUND ZINC 08441514; COMPOUND ZINC 09312959; GLYCOSIDASE INHIBITOR; INSECT PROTEIN; PESTICIDE; PROTEIN OFHEX1; TRYPTOPHAN; UNCLASSIFIED DRUG; BETA N ACETYLHEXOSAMINIDASE; CHITIN; CHITINASE;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DATA BASE; ENZYME INHIBITOR COMPLEX; ENZYME STRUCTURE; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS POISSON BOLTZMANN SURFACE AREA ANALYSIS; MOLECULAR STABILITY; SCREENING; STRUCTURE ACTIVITY RELATION; THEORETICAL STUDY; VAN DER WAALS INTERACTION; VIRTUAL SCREENING; ANIMAL; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMICAL PHENOMENA; CHEMISTRY; DRUG DEVELOPMENT; ENZYMOLOGY; HYDROLYSIS; INSECT; METABOLISM; POISSON DISTRIBUTION; PROTEIN CONFORMATION; SYNTHESIS;

ANIMALS; BETA-N-ACETYLHEXOSAMINIDASES; BINDING SITES; CHITIN; CHITINASE; DRUG DISCOVERY; HYDROLYSIS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; INSECTS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PESTICIDES; POISSON DISTRIBUTION; PROTEIN CONFORMATION;

EID: 84860120754     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms13044545     Document Type: Article

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